GENERAL INFO

Title: c5ab-cmdb-pre-cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320691
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27ClNO5Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1741.67776490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4035 -5.9249 4.6863 8.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7384 -175.4183 -182.4120 -8.7321 19.4359 9.5320

JOB |

Energies

Energy Value Units
SCF Done: -1741.67776490 Eh
Zero-point correction 0.435390 Eh
Thermal correction to Energy 0.467495 Eh
Thermal correction to Enthalpy 0.468439 Eh
Thermal correction to Gibbs Free Energy 0.370156 Eh
Sum of electronic and zero-point Energies -1741.242375 Eh
Sum of electronic and thermal Energies -1741.210270 Eh
Sum of electronic and thermal Enthalpies -1741.209326 Eh
Sum of electronic and thermal Free Energies -1741.307609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4035 -5.9249 4.6863 8.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7384 -175.4183 -182.4120 -8.7321 19.4359 9.5320

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